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First-principles study on the mechanical and electronic properties of energetic molecular perovskites AM(ClO4)3 (A = C6H14N22+, C4H12N22+, C6H14N2O2+; M = Na+, K+)† † Electronic supplementary information (ESI) available. See https://doi.org/10.1039/d2ra03407g

ABSTRACT: Density functional theory (DFT) simulations were conducted to study the crystal structures, and mechanical and electronic properties of a series of new energetic molecular perovskites, including (C6H14N2)[Na(ClO4)3], (C6H14N2)[K(ClO4)3], (C4H12N2)[Na(ClO4)3] and (C6H14N2O)[K(ClO4)3], abbreviated as DAP-1, DAP-2, PAP-1, and DAP-O2, respectively. By calculating the elastic constants, moduli (Young's modulus E, bulk modulus B, and shear modulus G), Poisson ratio ν and Pugh's ratio B/G, we found that the four energetic molecular perovskites not only possessed good mechanical stability but excellent mechanical flexibility and ductility. In addition, DFT calculations were used to investigate the electronic properties of all of the perovskite compounds. The band gaps of DAP-1 and DAP-2 were comparable, and the band gap of PAP-1 was the smallest and that of DAP-O2 was the largest. A comprehensive analysis of the density of states and the M–O bonding characteristics provided a good explanation for the band gap characteristics. Besides, we found that the modulus properties of these molecular perovskite energetic compounds are also tightly bound to the strength of M–O bonding. Using the pCOHP method it was revealed the band gap, and the modulus properties are related to the type and strength of the M–O bonds in a series of molecular perovskite high-energetic compounds AM(ClO4)3 (A = C6H14N22+, C4H12N22+, C6H14N2O2+; M = Na+, K+).

SUBMITTER: Li Q

PROVIDER: S-EPMC9428670 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

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Project description:Researchers are now focusing on inorganic halide-based cubic metal perovskites that are not toxic as they strive to commercialize optoelectronic products and solar cells derived from perovskites. This study explores the properties of new lead-free compounds, specifically GaGeX3 (where X = Cl, Br, and I), by executing first-principles Density Functional Theory (DFT) to analyze their optical, electronic, mechanical, and structural characteristics under pressure. Assessing the reliability of all compounds is done meticulously by applying the criteria of Born stability and calculating the formation energy. As discovered through elastic investigations, these materials showed anisotropic behavior, flexibility, and excellent elastic stability. The electronic band structures, calculated using both HSE06 and GGA-PBE functionals at 0 GPa, reveal fascinating behavior. However, computed band structures with non-zero pressures using GGA-PBE. Here, the conduction band moved to the lower energy when the halide Cl was changed with Br or I. In addition, the application of hydrostatic pressure can lead to tunable band gap properties in all compounds such as from 0.779 eV to 0 eV for GaGeCl3, from 0.462 eV to 0 eV for GaGeBr3 and from 0.330 eV to 0 eV for GaGeI3, resulting transformation from semiconductor to metallic. Understanding the origins of bandgap changes can be illuminated by examining the partial and total density of states (PDOS & TDOS). When subjected to pressure, all the studied compounds showed an impactful increase in absorption coefficients and displayed exceptional optical conductivity in both the visible and UV zones. Yet, GaGeCl3 is a more effective UV absorber because it absorbs light more strongly in the UV area. Moreover, GaGeI3 stands out among the compounds examined due to its impressive visible absorption and optical conductivity, which remain consistent under varying pressure conditions. Besides, GaGeI3 exhibits higher reflectivity when subjected to pressure making them suitable for UV shielding applications. At last, these metal cubic halide perovskites without lead present promising opportunities for advancing optoelectronic technologies. With their tunable properties and favorable optical characteristics, these materials are highly sought after for their potential in solar cells, multi-junctional solar cells, and different optoelectronic functions.

Dataset Information

First-principles study on the mechanical and electronic properties of energetic molecular perovskites AM(ClO4)3 (A = C6H14N22+, C4H12N22+, C6H14N2O2+; M = Na+, K+)† † Electronic supplementary information (ESI) available. See https://doi.org/10.1039/d2ra03407g

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